Author: bugman Date: Sun Nov 2 22:14:52 2014 New Revision: 26417 URL: http://svn.gna.org/viewcvs/relax?rev=26417&view=rev Log: Created the Grace graphs for the torsionless isotropic cone 1st degree frame order matrix elements. These are the values calculated directly from the lib.frame_order modules. The graphs were previously all zeros. Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_torsionless_axis2_1_3_theta_x_calc.agr branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_torsionless_in_frame_theta_x_calc.agr branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_torsionless_out_of_frame_theta_x_calc.agr branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_solution.py Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_torsionless_axis2_1_3_theta_x_calc.agr URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_torsionless_axis2_1_3_theta_x_calc.agr?rev=26417&r1=26416&r2=26417&view=diff ============================================================================== --- branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_torsionless_axis2_1_3_theta_x_calc.agr (original) +++ branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_torsionless_axis2_1_3_theta_x_calc.agr Sun Nov 2 22:14:52 2014 @@ -37,200 +37,200 @@ @ s8 linewidth 0.5 @target G0.S0 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.999983928705 +10.0 0.995116777754 +20.0 0.980615485253 +30.0 0.956936736931 +40.0 0.924799999574 +50.0 0.885181731685 +60.0 0.839285714286 +70.0 0.78850647464 +80.0 0.73438691425 +90.0 0.678571428571 +100.0 0.622755942893 +110.0 0.568636382502 +120.0 0.517857142857 +130.0 0.471961125458 +140.0 0.432342857569 +150.0 0.400206120212 +160.0 0.37652737189 +170.0 0.362026079389 +180.0 0.357142857143 & @target G0.S1 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 -1.78569940487e-06 +10.0 -0.000542580249564 +20.0 -0.00215383497193 +30.0 -0.0047848070077 +40.0 -0.00835555560289 +50.0 -0.0127575853683 +60.0 -0.0178571428571 +70.0 -0.0234992805955 +80.0 -0.0295125650833 +90.0 -0.0357142857143 +100.0 -0.0419160063452 +110.0 -0.0479292908331 +120.0 -0.0535714285714 +130.0 -0.0586709860602 +140.0 -0.0630730158257 +150.0 -0.0666437644209 +160.0 -0.0692747364566 +170.0 -0.070885991179 +180.0 -0.0714285714286 & @target G0.S2 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 -5.35709821448e-06 +10.0 -0.00162774074869 +20.0 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-0.0666437644209 +160.0 -0.0692747364566 +170.0 -0.070885991179 +180.0 -0.0714285714286 & @target G0.S4 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.999986607254 +10.0 0.995930648128 +20.0 0.983846237711 +30.0 0.964113947442 +40.0 0.937333332978 +50.0 0.904318109737 +60.0 0.866071428571 +70.0 0.823755395534 +80.0 0.778655761875 +90.0 0.732142857143 +100.0 0.685629952411 +110.0 0.640530318752 +120.0 0.598214285714 +130.0 0.559967604548 +140.0 0.526952381307 +150.0 0.500171766843 +160.0 0.480439476575 +170.0 0.468355066157 +180.0 0.464285714286 & @target G0.S5 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 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-0.176012958181 +140.0 -0.189219047477 +150.0 -0.199931293263 +160.0 -0.20782420937 +170.0 -0.212657973537 +180.0 -0.214285714286 & @target G0.S7 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 -2.67854910718e-06 +10.0 -0.000813870374346 +20.0 -0.0032307524579 +30.0 -0.00717721051155 +40.0 -0.0125333334043 +50.0 -0.0191363780525 +60.0 -0.0267857142857 +70.0 -0.0352489208933 +80.0 -0.044268847625 +90.0 -0.0535714285714 +100.0 -0.0628740095179 +110.0 -0.0718939362496 +120.0 -0.0803571428571 +130.0 -0.0880064790904 +140.0 -0.0946095237385 +150.0 -0.0999656466313 +160.0 -0.103912104685 +170.0 -0.106328986769 +180.0 -0.107142857143 & @target G0.S8 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.999979464457 +10.0 0.99376032713 +20.0 0.975230897823 +30.0 0.944974719411 +40.0 0.903911110567 +50.0 0.853287768264 +60.0 0.794642857143 +70.0 0.729758273152 +80.0 0.660605501542 +90.0 0.589285714286 +100.0 0.51796592703 +110.0 0.44881315542 +120.0 0.383928571429 +130.0 0.325283660307 +140.0 0.274660318005 +150.0 0.23359670916 +160.0 0.203340530749 +170.0 0.184811101441 +180.0 0.178571428571 & @autoscale onread none Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_torsionless_in_frame_theta_x_calc.agr URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_torsionless_in_frame_theta_x_calc.agr?rev=26417&r1=26416&r2=26417&view=diff ============================================================================== --- branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_torsionless_in_frame_theta_x_calc.agr (original) +++ branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_torsionless_in_frame_theta_x_calc.agr Sun Nov 2 22:14:52 2014 @@ -37,25 +37,25 @@ @ s8 linewidth 0.5 @target G0.S0 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.999987500104 +10.0 0.996201938253 +20.0 0.984923155196 +30.0 0.966506350946 +40.0 0.94151111078 +50.0 0.910696902422 +60.0 0.875 +70.0 0.835505035831 +80.0 0.793412044417 +90.0 0.75 +100.0 0.706587955583 +110.0 0.664494964169 +120.0 0.625 +130.0 0.589303097578 +140.0 0.55848888922 +150.0 0.533493649054 +160.0 0.515076844804 +170.0 0.503798061747 +180.0 0.5 & @target G0.S1 @type xy @@ -125,25 +125,25 @@ & @target G0.S4 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.999987500104 +10.0 0.996201938253 +20.0 0.984923155196 +30.0 0.966506350946 +40.0 0.94151111078 +50.0 0.910696902422 +60.0 0.875 +70.0 0.835505035831 +80.0 0.793412044417 +90.0 0.75 +100.0 0.706587955583 +110.0 0.664494964169 +120.0 0.625 +130.0 0.589303097578 +140.0 0.55848888922 +150.0 0.533493649054 +160.0 0.515076844804 +170.0 0.503798061747 +180.0 0.5 & @target G0.S5 @type xy @@ -213,24 +213,24 @@ & @target G0.S8 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 +0.572957795131 0.999975000208 +10.0 0.992403876506 +20.0 0.969846310393 +30.0 0.933012701892 +40.0 0.883022221559 +50.0 0.821393804843 +60.0 0.75 +70.0 0.671010071663 +80.0 0.586824088833 +90.0 0.5 +100.0 0.413175911167 +110.0 0.328989928337 +120.0 0.25 +130.0 0.178606195157 +140.0 0.116977778441 +150.0 0.0669872981078 +160.0 0.030153689607 +170.0 0.0075961234939 180.0 0.0 & @autoscale onread none Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_torsionless_out_of_frame_theta_x_calc.agr URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_torsionless_out_of_frame_theta_x_calc.agr?rev=26417&r1=26416&r2=26417&view=diff ============================================================================== --- branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_torsionless_out_of_frame_theta_x_calc.agr (original) +++ branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_torsionless_out_of_frame_theta_x_calc.agr Sun Nov 2 22:14:52 2014 @@ -37,200 +37,200 @@ @ s8 linewidth 0.5 @target G0.S0 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.999981944595 +10.0 0.99451391081 +20.0 0.978222335284 +30.0 0.9516202847 +40.0 0.915516048904 +50.0 0.871006636831 +60.0 0.819444444444 +70.0 0.762396162868 +80.0 0.701595175269 +90.0 0.638888888889 +100.0 0.576182602509 +110.0 0.51538161491 +120.0 0.458333333333 +130.0 0.406771140947 +140.0 0.362261728874 +150.0 0.326157493078 +160.0 0.299555442494 +170.0 0.283263866968 +180.0 0.277777777778 & @target G0.S1 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 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-0.111111111111 +100.0 -0.130405353074 +110.0 -0.149113349258 +120.0 -0.166666666667 +130.0 -0.182531956632 +140.0 -0.196227160347 +150.0 -0.207336155976 +160.0 -0.21552140231 +170.0 -0.220534194779 +180.0 -0.222222222222 & @target G0.S3 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 2.77775462967e-06 +10.0 0.000844013721544 +20.0 0.00335040995634 +30.0 0.00744303312309 +40.0 0.0129975309378 +50.0 0.0198451327952 +60.0 0.0277777777778 +70.0 0.0365544364819 +80.0 0.0459084345741 +90.0 0.0555555555556 +100.0 0.0652026765371 +110.0 0.0745566746292 +120.0 0.0833333333333 +130.0 0.0912659783159 +140.0 0.0981135801733 +150.0 0.103668077988 +160.0 0.107760701155 +170.0 0.11026709739 +180.0 0.111111111111 & @target G0.S4 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.999986111227 +10.0 0.995779931392 +20.0 0.983247950218 +30.0 0.962784834385 +40.0 0.935012345311 +50.0 0.900774336024 +60.0 0.861111111111 +70.0 0.81722781759 +80.0 0.77045782713 +90.0 0.722222222222 +100.0 0.673986617315 +110.0 0.627216626854 +120.0 0.583333333333 +130.0 0.54367010842 +140.0 0.509432099134 +150.0 0.48165961006 +160.0 0.461196494226 +170.0 0.448664513052 +180.0 0.444444444444 & @target G0.S5 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 2.77775462967e-06 +10.0 0.000844013721544 +20.0 0.00335040995634 +30.0 0.00744303312309 +40.0 0.0129975309378 +50.0 0.0198451327952 +60.0 0.0277777777778 +70.0 0.0365544364819 +80.0 0.0459084345741 +90.0 0.0555555555556 +100.0 0.0652026765371 +110.0 0.0745566746292 +120.0 0.0833333333333 +130.0 0.0912659783159 +140.0 0.0981135801733 +150.0 0.103668077988 +160.0 0.107760701155 +170.0 0.11026709739 +180.0 0.111111111111 & @target G0.S6 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 -5.55550925935e-06 +10.0 -0.00168802744309 +20.0 -0.00670081991268 +30.0 -0.0148860662462 +40.0 -0.0259950618757 +50.0 -0.0396902655904 +60.0 -0.0555555555556 +70.0 -0.0731088729638 +80.0 -0.0918168691481 +90.0 -0.111111111111 +100.0 -0.130405353074 +110.0 -0.149113349258 +120.0 -0.166666666667 +130.0 -0.182531956632 +140.0 -0.196227160347 +150.0 -0.207336155976 +160.0 -0.21552140231 +170.0 -0.220534194779 +180.0 -0.222222222222 & @target G0.S7 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 2.77775462967e-06 +10.0 0.000844013721544 +20.0 0.00335040995634 +30.0 0.00744303312309 +40.0 0.0129975309378 +50.0 0.0198451327952 +60.0 0.0277777777778 +70.0 0.0365544364819 +80.0 0.0459084345741 +90.0 0.0555555555556 +100.0 0.0652026765371 +110.0 0.0745566746292 +120.0 0.0833333333333 +130.0 0.0912659783159 +140.0 0.0981135801733 +150.0 0.103668077988 +160.0 0.107760701155 +170.0 0.11026709739 +180.0 0.111111111111 & @target G0.S8 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.999981944595 +10.0 0.99451391081 +20.0 0.978222335284 +30.0 0.9516202847 +40.0 0.915516048904 +50.0 0.871006636831 +60.0 0.819444444444 +70.0 0.762396162868 +80.0 0.701595175269 +90.0 0.638888888889 +100.0 0.576182602509 +110.0 0.51538161491 +120.0 0.458333333333 +130.0 0.406771140947 +140.0 0.362261728874 +150.0 0.326157493078 +160.0 0.299555442494 +170.0 0.283263866968 +180.0 0.277777777778 & @autoscale onread none Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_solution.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_solution.py?rev=26417&r1=26416&r2=26417&view=diff ============================================================================== --- branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_solution.py (original) +++ branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_solution.py Sun Nov 2 22:14:52 2014 @@ -131,7 +131,7 @@ #self.first_frame_order[i] = iso_cone_free_rotor.compile_1st_matrix_iso_cone_free_rotor(self.first_frame_order[i], self.eigenframe, iso_cone_theta_to_S(theta_x)) self.second_frame_order[i] = iso_cone_free_rotor.compile_2nd_matrix_iso_cone_free_rotor(self.second_frame_order[i], Rx2_eigen, iso_cone_theta_to_S(theta_x)) elif model == 'iso_cone_torsionless': - #self.first_frame_order[i] = iso_cone_torsionless.compile_1st_matrix_iso_cone_torsionless(self.first_frame_order[i], self.eigenframe, theta_x) + self.first_frame_order[i] = iso_cone_torsionless.compile_1st_matrix_iso_cone_torsionless(self.first_frame_order[i], self.eigenframe, theta_x) self.second_frame_order[i] = iso_cone_torsionless.compile_2nd_matrix_iso_cone_torsionless(self.second_frame_order[i], Rx2_eigen, theta_x) elif model == 'pseudo-ellipse': self.first_frame_order[i] = pseudo_ellipse.compile_1st_matrix_pseudo_ellipse(self.first_frame_order[i], self.eigenframe, theta_x, theta_y, theta_z)